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| 1 | The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies显示文摘The Open Quantum Materials Database(OQMD)is a high-throughput database currently consisting of nearly 300,000 density functional theory(DFT)total energy calculations of compounds from the Inorganic Crystal Structure Database(ICSD)and decorations of commonly occurring crystal structures.To maximise the impact of these data,the entire database is being made available,without restrictions,at www.oqmd.org/download.In this paper,we outline the structure and contents of the database,and then use it to evaluate the accuracy of the calculations therein by comparing DFT predictions with experimental measurements for the stability of all elemental ground-state structures and 1,670 experimental formation energies of compounds.This represents the largest comparison between DFT and experimental formation energies to date.The apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/atom.In order to estimate how much error to attribute to the DFT calculations,we also examine deviation between different experimental measurements themselves where multiple sources are available,and find a surprisingly large mean absolute error of 0.082 eV/atom.Hence,we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental uncertainties.Finally,we evaluate the stability of compounds in the OQMD(including compounds obtained from the ICSD as well as hypothetical structures),which allows us to predict the existence of~3,200 new compounds that have not been experimentally characterised and uncover trends in material discovery,based on historical data available within the ICSD. | Scott Kirklin James E Saal Bryce Meredig Alex Thompson Jeff W Doak Muratahan Aykol Stephan Rühl Chris Wolverton | 2015 | npj Computational Materials2015，，1： | 62 |
| 2 | 拉米夫定治疗慢性乙型肝炎病毒感染的经济效益显示文摘目的 评估慢性乙型肝炎及其并发症的经济负担和拉米夫定治疗的临床效果与经济效益。方法 根据慢性乙型肝炎、代偿性肝硬化、失代偿性肝硬化和肝癌病人的年直接医疗费用、直接非医疗费用以及间接费用计算其经济负担。同时根据亚洲拉米夫定多中心临床研究和 15个国家临床研究的综合数据来计算节省的费用。结果 不同肝病阶段的病人年经济负担不同 ,慢性乙型肝炎为 2 0 478元 ,代偿性肝硬化为 3 63 2 5元 ,失代偿性肝硬化为 3 675 9元 ,肝细胞肝癌为 3 82 69元。拉米夫定治疗 1年后 ,使医疗费用得到部分节省。结论 慢性乙型肝炎病毒感染者经济负担较重 。 | 陈兴宝 陈慧芬 Larry Lacey Gauri B Saal Alison Tan-Mulligan | 2002 | 肝脏2002，7，2： | 27 |
| 3 | 贺普丁治疗慢性乙型肝炎的成本-效果分析显示文摘该研究运用中国上海慢性乙型肝炎与肝硬化病人的年总成本和直接医疗成本以及葛兰素史克公司NUCB 30 0 9,NUCB 30 10 ,NUCA 30 10临床研究中的血清转换率与肝硬化转归率 ,分析了贺普丁治疗 1年后的四种成本节约模型。结果显示 :模型Ⅰ采用贺普丁治疗所有慢性乙型肝炎病人一年后 ,每一病人节省的卫生保健成本可抵消 4 6 .3%贺普丁年治疗成本 ;模型Ⅱ采用贺普丁治疗ALT水平高于 2倍正常值的慢性乙型肝炎病人 ,每一病人节省的卫生保健成本可抵消 90 .8%贺普丁年治疗成本 ;模型Ⅲ采用贺普丁治疗ALT水平高于 2倍正常值的慢性乙型肝炎 ,每一病人节省的卫生保健成本可抵消 6 2 .2 %贺普丁年直接医疗成本 ;模型Ⅳ采用贺普丁治疗亚州ALT水平高于 2倍正常值的慢性乙型肝炎病人 ,除可抵消贺普丁年治疗成本外 ,每一病人还可净节省 4 2 6 .9元卫生保健成本。由此可见 ,贺普丁治疗慢性乙型肝炎 | 陈兴宝 Alison Tan Lanrry Lacey Saal GB | 2003 | 中国卫生资源2003，6，5： | 2 |
| 4 | WT1 expression as a marker of minimal residual disease predicts outcome in acute myeloid leukemia when measured post-consolidation显示文摘 | James X. Gray Lyle McMillen Peter Mollee Sanjoy Paul Steven Lane Robert Bird Devinder Gill Russell Saal Paula Marlton | 2011 | Leukemia Research2011，，4： | 2 |
| 5 | Imtradiscal electrothermal treatment for chronic discogenic low back pain:prospective outcone study with a minimum 2-year follow-up 显示文摘 | Saal JA Saal JS | 2002 | Spine2002，27，9： | 1 |
| 6 | The natural history of lumbar interver- tebral disc extrusions treated nonoperatively 显示文摘 | Saal JA Saal JS Herzog RJ | 1990 | Spine1990，15，： | 1 |
| 7 | Large effects from small exposures:Ⅲ endocrine mechanisms mediating effects of bisphenol A at levels of human exposure显示文摘 | Welshons WV Nagel SC yom Saal FS | 2006 | Endocrinology2006，147，： | 1 |
| 8 | Developmental effects of endocrine-disrupting chemicals in wildlife and humans显示文摘 | Colborn T Saal F S V Soto A M | 1993 | Environmental Health Perspectives1993，101，5： | 1 |
| 9 | Components of plastic: experimental studies in animals and relevance for human health显示文摘 | Talsness Chris E. Andrade Anderson J. M. Kuriyama Sergio N. Taylor Julia A. vom Saal Frederick S | 2009 | Philosophical Transactions of the Royal Society B2009，，1526： | 1 |
| 10 | Freezing Can Cut Whey Concentration Costs 45%显示文摘 | Saal H | 1980 | Food Process1980，41，： | 1 |
| 11 | Effects of serotonin and melanin on in vitro HIV-1 infection显示文摘 | Sidibe S Saal F Rhodes-Feuillette A | 1996 | J Biol Regul Homeost Agents1996，10，： | 1 |
| 12 | Expression profiling in cancer using cDNA microarrays显示文摘 | Khan J Saal L H Bittner M L | 1999 | Electrophoresis1999，20，2： | 1 |
| 13 | Sweet's syndrome associated with myelodysplasia: possible role of cytokines in the pathogenesis of the disease 显示文摘 | Reuss-Borst MA Pawelec G Saal JG | 1993 | Br J Haematol1993，84，2： | 1 |
| 14 | The nonoperativetreatment of herniated nucleus pulpose with radiculopathy: An outcome study 显示文摘 | Saal JA Saal JS | 1989 | Spine1989，14，： | 1 |
| 15 | High levels of inflammatory phospholipase A2 activity in lumber disc herniations显示文摘 | Saal J Franson R Dobrcw R | 1990 | Spine1990，15，7： | 1 |
| 16 | In vivo effects of bisphenol A in laboratory rodent studies显示文摘 | Catherine A. Richter Linda S. Birnbaum Francesca Farabollini Retha R. Newbold Beverly S. Rubin Chris E. Talsness John G. Vandenbergh Debby R. Walser-Kuntz Frederick S. vom Saal | 2007 | Reproductive Toxicology2007，，2： | 1 |
| 17 | Thermodynamic Stability of Mg-based Ternary Long-Period Stacking Ordered Stmctttres 显示文摘 | Saal J E Wolverton C | 2013 | Acta Materialia2013，13，： | 1 |
| 18 | Reproductive stimulation by low doses of xenoestrogens contrasts with the view of hormesis as an adaptive response显示文摘 | WELTJE L SAAL F S OEHLMANN J | 2005 | Human and Experimental Toxicology2005，24，9： | 1 |
| 19 | Intradiseal electrothermal treatment for chronic: discogenic low back pain:a prospective outcome study with minimum 1-year follow-up显示文摘 | Saal J A Saal J S | 2000 | Spine2000，25，20： | 1 |
| 20 | High levels of inflammatory phospholipase A2 activity in lumbar disc hemiations显示文摘 | Saal JS Franson RC Dobrow R | 1990 | Spine1990，15，： | 1 |
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